2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

C25H20FN3O4 — CID 1467336

IUPAC2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C25H20FN3O4/c26-20-6-2-1-5-19(20)25(31)29(14-16-4-3-7-27-13-16)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)28-24(18)30/h1-7,10-13H,8-9,14-15H2,(H,28,30)
InChIKeyXQSSDKFOXDJRCX-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.68
Rot. Bonds5

About 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide

2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1467336) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1467336
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C25H20FN3O4/c26-20-6-2-1-5-19(20)25(31)29(14-16-4-3-7-27-13-16)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)28-24(18)30/h1-7,10-13H,8-9,14-15H2,(H,28,30)
InChIKeyXQSSDKFOXDJRCX-UHFFFAOYSA-N
XLogP3.68
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide (CID 1467336) is 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is XQSSDKFOXDJRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-20-6-2-1-5-19(20)25(31)29(14-16-4-3-7-27-13-16)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)28-24(18)30/h1-7,10-13H,8-9,14-15H2,(H,28,30).
What are the key properties of 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide?
2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 445.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).